MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01379455

Type: Neutral
Formula: C₁₉H₁₈N₂O₂S

SMILES:

S=C1NC(C(C(=O)c2ccccc2)C(N1)=C)c1ccccc1OC

InChI:

InChI=1/C19H18N2O2S/c1-12-16(18(22)13-8-4-3-5-9-13)17(21-19(24)20-12)14-10-6-7-11-15(14)23-2/h3-11,16-17H,1H2,2H3,(H2,20,21,24)/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3944 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -5.2056	SlogP: 3.3223	Reactive groups: 1

Topological Properties
Globularity: 0.169141	Sterimol/B1: 2.08331	Sterimol/B2: 2.76535	Sterimol/B3: 5.41071
Sterimol/B4: 10.4762	Sterimol/L: 14.4989

Surface and Volume Properties
Accessible surface: 570.047	Positive charged surface: 313.281	Negative charged surface: 256.766	Volume: 322.25
Hydrophobic surface: 417.36	Hydrophilic surface: 152.687

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.